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treprostinil

treprostinil

CAS: 81846-19-7

Formula: C23H34O5

SMILES: [H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1

IUPAC: 2-{[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-5-yl]oxy}acetic acid

InChI: InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17+,18-,19-,21-/m1/s1

Composition: C (70.74%), H (8.78%), O (20.48%)

Molar Mass: 390.52

Atom Count: 62

Heavy Atom Count: 28

Properties
Properties
Common Names treprostinil; treprostinilo; treprostinilum
Aromatic Ring Count 1
Asymmetric Atom Count 5
Exact Mass 390.240624195
Formal Charge 0
FSP3 0.7
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 3
InChIKey PAJMKGZZBBTTOY-ZFORQUDYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 108
Topological Polar Surface Area 86.99
Polarizability 42.46
Ring Count 3
Rotatable Bond Count 10

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